[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

C26H29ClN4O3 — CID 10238882

IUPAC[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCc1nc(-c2ccc(N(C)C)cc2Cl)n(C)c(=O)c1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O
InChIInChI=1S/C26H29ClN4O3/c1-6-21-24(29-23-18-10-8-7-9-16(18)13-22(23)34-15(2)32)26(33)31(5)25(28-21)19-12-11-17(30(3)4)14-20(19)27/h7-12,14,22-23,29H,6,13H2,1-5H3/t22-,23+/m0/s1
InChIKeyRRQFMCOECKSYFL-XZOQPEGZSA-N
MW481.00 g/mol
LogP4.37
Rot. Bonds6

About [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate

[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (PubChem CID 10238882) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
PubChem CID10238882
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Name[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate
SMILESCCc1nc(-c2ccc(N(C)C)cc2Cl)n(C)c(=O)c1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O
InChIInChI=1S/C26H29ClN4O3/c1-6-21-24(29-23-18-10-8-7-9-16(18)13-22(23)34-15(2)32)26(33)31(5)25(28-21)19-12-11-17(30(3)4)14-20(19)27/h7-12,14,22-23,29H,6,13H2,1-5H3/t22-,23+/m0/s1
InChIKeyRRQFMCOECKSYFL-XZOQPEGZSA-N
XLogP4.37
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The IUPAC name of [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate (CID 10238882) is [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate.
What is the SMILES notation for [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The canonical SMILES for [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is CCc1nc(-c2ccc(N(C)C)cc2Cl)n(C)c(=O)c1N[C@@H]1c2ccccc2C[C@@H]1OC(C)=O.
What is the InChIKey of [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
The InChIKey is RRQFMCOECKSYFL-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-6-21-24(29-23-18-10-8-7-9-16(18)13-22(23)34-15(2)32)26(33)31(5)25(28-21)19-12-11-17(30(3)4)14-20(19)27/h7-12,14,22-23,29H,6,13H2,1-5H3/t22-,23+/m0/s1.
What are the key properties of [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate?
[(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate has a molecular weight of 481.00 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-[[2-[2-chloro-4-(dimethylamino)phenyl]-4-ethyl-1-methyl-6-oxopyrimidin-5-yl]amino]-2,3-dihydro-1H-inden-2-yl] acetate is sourced from PubChem (CID 10238882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).